3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
53 56 0 1 0 0 0 0 0999 V2000
-0.2228 3.5403 0.0390 O 0 0 0 0 0 0 0 0 0 0 0 0
4.9954 -0.9586 0.6153 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7271 -2.3155 -0.7451 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9628 -0.2451 -0.4114 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.3808 -0.0408 0.2393 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.9466 2.2993 0.0332 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.0887 1.0442 -0.0764 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.2797 -1.3181 0.4396 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1269 1.1628 -0.3913 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2166 2.3406 -0.7504 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2663 -1.4734 0.2386 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8303 3.1620 1.2767 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4300 -2.4666 1.0358 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1350 -2.7253 0.2764 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0325 -0.4881 -1.9392 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1097 1.2566 -1.0093 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0005 -1.8194 -0.8283 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3975 -0.9979 1.4671 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0098 0.0651 -0.9978 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0432 -0.0739 -0.1660 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5373 0.8800 0.8514 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9208 -1.2596 -0.1708 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9736 0.4313 0.9739 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1542 0.2764 1.2720 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3204 0.8919 0.9333 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8828 1.5196 0.3187 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6694 0.8745 -1.2966 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9815 2.3288 -1.8202 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7619 3.2786 -0.5859 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0272 -1.2371 1.2699 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6414 -1.7716 -0.2840 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6955 3.7245 1.6042 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1744 2.8485 2.0788 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0156 -3.3941 1.0719 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1743 -2.2292 2.0776 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3431 -3.0842 -0.7367 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5828 -3.5286 0.7791 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7406 -1.2703 -2.2006 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3425 0.4014 -2.4913 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0901 -0.8202 -2.3745 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6690 2.1514 -0.7142 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7862 1.4643 -2.0361 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5940 -1.0371 -1.3085 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3275 -2.2462 -1.5704 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7019 -2.6245 -0.5732 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1098 -0.2646 1.0747 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9676 -1.8986 1.7243 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9817 -0.5983 2.3989 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8527 -0.7020 -1.7490 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4754 1.9353 0.5768 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0040 0.7228 1.7955 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6390 0.9735 0.2923 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3496 0.5484 1.9948 H 0 0 0 0 0 0 0 0 0 0 0 0
1 6 1 0 0 0 0
1 12 1 0 0 0 0
2 22 1 0 0 0 0
2 23 1 0 0 0 0
3 22 2 0 0 0 0
4 5 1 0 0 0 0
4 7 1 0 0 0 0
4 11 1 0 0 0 0
4 15 1 0 0 0 0
5 8 1 0 0 0 0
5 9 1 0 0 0 0
5 24 1 0 0 0 0
6 7 1 0 0 0 0
6 10 1 0 0 0 0
6 12 1 0 0 0 0
7 16 1 0 0 0 0
7 25 1 0 0 0 0
8 13 1 0 0 0 0
8 17 1 0 0 0 0
8 18 1 0 0 0 0
9 10 1 0 0 0 0
9 26 1 0 0 0 0
9 27 1 0 0 0 0
10 28 1 0 0 0 0
10 29 1 0 0 0 0
11 14 1 0 0 0 0
11 30 1 0 0 0 0
11 31 1 0 0 0 0
12 32 1 0 0 0 0
12 33 1 0 0 0 0
13 14 1 0 0 0 0
13 34 1 0 0 0 0
13 35 1 0 0 0 0
14 36 1 0 0 0 0
14 37 1 0 0 0 0
15 38 1 0 0 0 0
15 39 1 0 0 0 0
15 40 1 0 0 0 0
16 19 1 0 0 0 0
16 41 1 0 0 0 0
16 42 1 0 0 0 0
17 43 1 0 0 0 0
17 44 1 0 0 0 0
17 45 1 0 0 0 0
18 46 1 0 0 0 0
18 47 1 0 0 0 0
18 48 1 0 0 0 0
19 20 2 0 0 0 0
19 49 1 0 0 0 0
20 21 1 0 0 0 0
20 22 1 0 0 0 0
21 23 1 0 0 0 0
21 50 1 0 0 0 0
21 51 1 0 0 0 0
23 52 1 0 0 0 0
23 53 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(3E)-3-[2-[(1R,2S,4aS,8aS)-5,5,8a-trimethylspiro[3,4,4a,6,7,8-hexahydro-1H-naphthalene-2,2'-oxirane]-1-yl]ethylidene]oxolan-2-one
4.2 InChl
InChI=1S/C20H30O3/c1-18(2)9-4-10-19(3)15(18)7-11-20(13-23-20)16(19)6-5-14-8-12-22-17(14)21/h5,15-16H,4,6-13H2,1-3H3/b14-5+/t15-,16+,19-,20+/m0/s1
4.3 InChlKey
MBPTXJNHCBXMBP-SDIIOJARSA-N
4.4 Canonical SMILES
CC1(CCCC2(C1CCC3(C2CC=C4CCOC4=O)CO3)C)C
4.5 lsomeric SMILES
C[C@]12CCCC([C@@H]1CC[C@]3([C@@H]2C/C=C/4\CCOC4=O)CO3)(C)C
4.6 SDF文件
5. 波谱数据
5.1 13C核磁共振谱(13C NMR)
5.2 1H核磁共振谱(1H NMR)
5.3 质谱(MS)
5.4 红外光谱(IR)
5.5 紫外/可见光谱(UV/Vis)
6. 相关药材
| 中文名称 |
英文名称 |
拉丁文名称 |
| 并头草 |
Galericulate Skullcap |
Scutellaria galericulata |
| 大车前 |
Rippleseed Plantain |
Plantago major |
| 大良姜 |
Galanga Galangal |
Alpinia galanga |
| 蜂胶 |
Propolis |
Apis mellifera ligustica |
| 高良姜 |
Alpiniae Officirum Rhizome |
- |
| 女贞子 |
fruit of Glossy privet |
Fructus Ligustri lucidi |
| 生姜 |
Fresh Ginger |
Rhizoma Zingiberis Recens |
7. 相关靶点
8. 相关疾病
